CHEBI:177639 - Dexamethasone 21-(4-Pyridinecarboxylate)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Dexamethasone 21-(4-Pyridinecarboxylate)
ChEBI ID CHEBI:177639
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32FNO6
Net Charge 0
Average Mass 497.563
Monoisotopic Mass 497.22137
InChI InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1
InChIKey BQTXJHAJMDGOFI-NJLPOHDGSA-N
SMILES F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)C4=CC=NC=C4)(C[C@@H]1O)C)[H])(CCC=5[C@]2(C)C=CC(=O)C5)[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): hormone
Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
(via steroid hormone )
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ChEBI Ontology
Outgoing Dexamethasone 21-(4-Pyridinecarboxylate) (CHEBI:177639) is a corticosteroid hormone (CHEBI:36699)
IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-luoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-4-carboxylate
Manual Xrefs Databases
15881 ChemSpider
D07797 KEGG DRUG
DB11487 KEGG DRUG
View more database links
Registry Number Type Source
2265-64-7 CAS Registry Number ChemIDplus